1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethyl methanesulfonate

C12H18FN3O3S — CID 86638748

IUPAC1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)C1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C12H18FN3O3S/c1-9(19-20(2,17)18)10-3-5-16(6-4-10)12-14-7-11(13)8-15-12/h7-10H,3-6H2,1-2H3
InChIKeyDFGWUDDRKCAXCX-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.20
Rot. Bonds4

About 1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethyl methanesulfonate

1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethyl methanesulfonate (PubChem CID 86638748) has the molecular formula C12H18FN3O3S and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethyl methanesulfonate
PubChem CID86638748
Molecular FormulaC12H18FN3O3S
Molecular Weight303.36 g/mol
Exact Mass303.11
IUPAC Name1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)C1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C12H18FN3O3S/c1-9(19-20(2,17)18)10-3-5-16(6-4-10)12-14-7-11(13)8-15-12/h7-10H,3-6H2,1-2H3
InChIKeyDFGWUDDRKCAXCX-UHFFFAOYSA-N
XLogP1.20
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethyl methanesulfonate?
The IUPAC name of 1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethyl methanesulfonate (CID 86638748) is 1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethyl methanesulfonate.
What is the SMILES notation for 1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethyl methanesulfonate?
The canonical SMILES for 1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethyl methanesulfonate is CC(OS(C)(=O)=O)C1CCN(c2ncc(F)cn2)CC1.
What is the InChIKey of 1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethyl methanesulfonate?
The InChIKey is DFGWUDDRKCAXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O3S/c1-9(19-20(2,17)18)10-3-5-16(6-4-10)12-14-7-11(13)8-15-12/h7-10H,3-6H2,1-2H3.
What are the key properties of 1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethyl methanesulfonate?
1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethyl methanesulfonate has a molecular weight of 303.36 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethyl methanesulfonate is sourced from PubChem (CID 86638748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).